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Compound Detail

CHEMBL1340032

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Cc1nc(NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)sc1C(=O)Nc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1340032
Phase Preclinical
Structure Type MOL
InChI Key GYGHPAULYFSBFX-UHFFFAOYSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

473.6
MW (Da)
5.66
ALogP
7
HBA
2
HBD
88.9
PSA (Ų)
0.34
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H19N5O2S2
MW 473.58
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -2.31

Activity Summary

EC50 2 meas. best 4.43
IC50 2 meas. best 5.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.91 5.74 1220.0 2
Unchecked
CHEMBL612545
 EC50 4.43 4.405 36800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1220.0 nM 5.91 PubChem BioAssay. Dose Response confirmation of small molecule inhibitors origin... -
Unchecked IC50 = 2700.0 nM 5.57 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked EC50 = 36800.0 nM 4.43 PUBCHEM_BIOASSAY: Dose response counterscreen for uHTS small molecule activators... -
Unchecked EC50 = 41300.0 nM 4.38 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -

Data from ChEMBL 36 via Core Engine